ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C27H28ClNO5 — CID 6967612

IUPACethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-20-12-18(16-6-9-19(28)10-7-16)13-21(30)26(20)25(24)17-8-11-22(32-3)23(14-17)33-4/h6-11,14,18,24-25H,5,12-13H2,1-4H3/t18-,24?,25+/m0/s1
InChIKeyRIPKFKCBQZPKFX-KKTHHDDRSA-N
MW481.98 g/mol
LogP5.50
Rot. Bonds6

About ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 6967612) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID6967612
Molecular FormulaC27H28ClNO5
Molecular Weight481.98 g/mol
Exact Mass481.17
IUPAC Nameethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESCCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-20-12-18(16-6-9-19(28)10-7-16)13-21(30)26(20)25(24)17-8-11-22(32-3)23(14-17)33-4/h6-11,14,18,24-25H,5,12-13H2,1-4H3/t18-,24?,25+/m0/s1
InChIKeyRIPKFKCBQZPKFX-KKTHHDDRSA-N
XLogP5.50
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967669
ethyl (4S,7S)-4,7-bis(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909706
2-ethylsulfanylethyl (4S,7R)-4-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7910161
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6967660
ethyl (4S,7R)-4-(4-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6966655
ethyl (4R,7R)-4-(3-chlorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968188
ethyl (4S,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909695
ethyl (4S,7S)-4-(2,4-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909714
methyl (4S,7S)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968619
methyl (4S,7R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6968617
propyl (4R,7S)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088627
ethyl (4R,7S)-4-(2,3-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7909800

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 6967612) is ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@@H](c3ccc(Cl)cc3)C2)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is RIPKFKCBQZPKFX-KKTHHDDRSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-5-34-27(31)24-15(2)29-20-12-18(16-6-9-19(28)10-7-16)13-21(30)26(20)25(24)17-8-11-22(32-3)23(14-17)33-4/h6-11,14,18,24-25H,5,12-13H2,1-4H3/t18-,24?,25+/m0/s1.
What are the key properties of ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,7S)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 6967612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).